4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[5-nitro-6-(oxan-4-ylmethylamino)-3-pyridinyl]sulfonyl]-2-(1-tritylindazol-4-yl)oxybenzamide

C63H63ClN8O7S — CID 87316416

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[5-nitro-6-(oxan-4-ylmethylamino)-3-pyridinyl]sulfonyl]-2-(1-tritylindazol-4-yl)oxybenzamide

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[5-nitro-6-(oxan-4-ylmethylamino)-3-pyridinyl]sulfonyl]-2-(1-tritylindazol-4-yl)oxybenzamide (PubChem CID 87316416) has the molecular formula C63H63ClN8O7S and a molecular weight of 1111.77 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[5-nitro-6-(oxan-4-ylmethylamino)-3-pyridinyl]sulfonyl]-2-(1-tritylindazol-4-yl)oxybenzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[5-nitro-6-(oxan-4-ylmethylamino)-3-pyridinyl]sulfonyl]-2-(1-tritylindazol-4-yl)oxybenzamide
• PubChem CID: 87316416
• Molecular Formula: C63H63ClN8O7S
• Molecular Weight: 1111.77 g/mol
• Exact Mass: 1110.42
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[5-nitro-6-(oxan-4-ylmethylamino)-3-pyridinyl]sulfonyl]-2-(1-tritylindazol-4-yl)oxybenzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cnc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cccc5c4cnn5C(c4ccccc4)(c4ccccc4)c4ccccc4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C63H63ClN8O7S/c1-62(2)30-27-46(54(39-62)45-21-23-50(64)24-22-45)43-69-31-33-70(34-32-69)51-25-26-53(61(73)68-80(76,77)52-38-57(72(74)75)60(66-41-52)65-40-44-28-35-78-36-29-44)59(37-51)79-58-20-12-19-56-55(58)42-67-71(56)63(47-13-6-3-7-14-47,48-15-8-4-9-16-48)49-17-10-5-11-18-49/h3-26,37-38,41-42,44H,27-36,39-40,43H2,1-2H3,(H,65,66)(H,68,73)
• InChIKey: YLZXQTXMJUJQTH-UHFFFAOYSA-N
• XLogP: 12.37
• TPSA: 174.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1111.77
LogP ≤ 5	12.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[5-nitro-6-(oxan-4-ylmethylamino)-3-pyridinyl]sulfonyl]-2-(1-tritylindazol-4-yl)oxybenzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[5-nitro-6-(oxan-4-ylmethylamino)-3-pyridinyl]sulfonyl]-2-(1-tritylindazol-4-yl)oxybenzamide (CID 87316416) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[5-nitro-6-(oxan-4-ylmethylamino)-3-pyridinyl]sulfonyl]-2-(1-tritylindazol-4-yl)oxybenzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[5-nitro-6-(oxan-4-ylmethylamino)-3-pyridinyl]sulfonyl]-2-(1-tritylindazol-4-yl)oxybenzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[5-nitro-6-(oxan-4-ylmethylamino)-3-pyridinyl]sulfonyl]-2-(1-tritylindazol-4-yl)oxybenzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cnc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cccc5c4cnn5C(c4ccccc4)(c4ccccc4)c4ccccc4)c3)CC2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[5-nitro-6-(oxan-4-ylmethylamino)-3-pyridinyl]sulfonyl]-2-(1-tritylindazol-4-yl)oxybenzamide?

The InChIKey is YLZXQTXMJUJQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H63ClN8O7S/c1-62(2)30-27-46(54(39-62)45-21-23-50(64)24-22-45)43-69-31-33-70(34-32-69)51-25-26-53(61(73)68-80(76,77)52-38-57(72(74)75)60(66-41-52)65-40-44-28-35-78-36-29-44)59(37-51)79-58-20-12-19-56-55(58)42-67-71(56)63(47-13-6-3-7-14-47,48-15-8-4-9-16-48)49-17-10-5-11-18-49/h3-26,37-38,41-42,44H,27-36,39-40,43H2,1-2H3,(H,65,66)(H,68,73).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[5-nitro-6-(oxan-4-ylmethylamino)-3-pyridinyl]sulfonyl]-2-(1-tritylindazol-4-yl)oxybenzamide?

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[5-nitro-6-(oxan-4-ylmethylamino)-3-pyridinyl]sulfonyl]-2-(1-tritylindazol-4-yl)oxybenzamide has a molecular weight of 1111.77 g/mol, XLogP of 12.37, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[5-nitro-6-(oxan-4-ylmethylamino)-3-pyridinyl]sulfonyl]-2-(1-tritylindazol-4-yl)oxybenzamide is sourced from PubChem (CID 87316416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).